bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl] 2,2-dibenzylpropanedioate

C39H58N2O6 — CID 20512163

IUPACbis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl] 2,2-dibenzylpropanedioate
SMILESCC1(C)CC(OC(=O)C(Cc2ccccc2)(Cc2ccccc2)C(=O)OC2CC(C)(C)N(CCO)C(C)(C)C2)CC(C)(C)N1CCO
InChIInChI=1S/C39H58N2O6/c1-35(2)25-31(26-36(3,4)40(35)19-21-42)46-33(44)39(23-29-15-11-9-12-16-29,24-30-17-13-10-14-18-30)34(45)47-32-27-37(5,6)41(20-22-43)38(7,8)28-32/h9-18,31-32,42-43H,19-28H2,1-8H3
InChIKeyTZHRCDHNXIITCF-UHFFFAOYSA-N
MW650.90 g/mol
LogP5.57
Rot. Bonds12

About bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl] 2,2-dibenzylpropanedioate

bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl] 2,2-dibenzylpropanedioate (PubChem CID 20512163) has the molecular formula C39H58N2O6 and a molecular weight of 650.90 g/mol. Its IUPAC name is bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl] 2,2-dibenzylpropanedioate.

Molecular Properties

Compound Namebis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl] 2,2-dibenzylpropanedioate
PubChem CID20512163
Molecular FormulaC39H58N2O6
Molecular Weight650.90 g/mol
Exact Mass650.43
IUPAC Namebis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl] 2,2-dibenzylpropanedioate
SMILESCC1(C)CC(OC(=O)C(Cc2ccccc2)(Cc2ccccc2)C(=O)OC2CC(C)(C)N(CCO)C(C)(C)C2)CC(C)(C)N1CCO
InChIInChI=1S/C39H58N2O6/c1-35(2)25-31(26-36(3,4)40(35)19-21-42)46-33(44)39(23-29-15-11-9-12-16-29,24-30-17-13-10-14-18-30)34(45)47-32-27-37(5,6)41(20-22-43)38(7,8)28-32/h9-18,31-32,42-43H,19-28H2,1-8H3
InChIKeyTZHRCDHNXIITCF-UHFFFAOYSA-N
XLogP5.57
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.90
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl] 2,2-dibenzylpropanedioate?
The IUPAC name of bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl] 2,2-dibenzylpropanedioate (CID 20512163) is bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl] 2,2-dibenzylpropanedioate.
What is the SMILES notation for bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl] 2,2-dibenzylpropanedioate?
The canonical SMILES for bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl] 2,2-dibenzylpropanedioate is CC1(C)CC(OC(=O)C(Cc2ccccc2)(Cc2ccccc2)C(=O)OC2CC(C)(C)N(CCO)C(C)(C)C2)CC(C)(C)N1CCO.
What is the InChIKey of bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl] 2,2-dibenzylpropanedioate?
The InChIKey is TZHRCDHNXIITCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N2O6/c1-35(2)25-31(26-36(3,4)40(35)19-21-42)46-33(44)39(23-29-15-11-9-12-16-29,24-30-17-13-10-14-18-30)34(45)47-32-27-37(5,6)41(20-22-43)38(7,8)28-32/h9-18,31-32,42-43H,19-28H2,1-8H3.
What are the key properties of bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl] 2,2-dibenzylpropanedioate?
bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl] 2,2-dibenzylpropanedioate has a molecular weight of 650.90 g/mol, XLogP of 5.57, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl] 2,2-dibenzylpropanedioate is sourced from PubChem (CID 20512163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).